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ENAMINE-ZINC03329901

 MMsINC code: MMs01375988
Type: Neutral
Formula: C20H22N4OS
SMILES:   s1c2CCCCc2c2c1nc(nc2N1CC(O)CCC1)-c1cccnc1
InChI:   InChI=1/C20H22N4OS/c25-14-6-4-10-24(12-14)19-17-15-7-1-2-8-16(15)26-20(17)23-18(22-19)13-5-3-9-21-11-13/h3,5,9,11,14,25H,1-2,4,6-8,10,12H2/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=107.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.489 g/mol  logS: -5.65751  SlogP: 3.59314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837689  Sterimol/B1: 3.81182  Sterimol/B2: 3.98441  Sterimol/B3: 4.23995
  Sterimol/B4: 8.07779  Sterimol/L: 15.9553 
 
 Surface and Volume Properties
  Accessible surface: 596.717  Positive charged surface: 424.632  Negative charged surface: 162.641  Volume: 345.875
  Hydrophobic surface: 495.204  Hydrophilic surface: 101.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.